1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol

C24H15N3O3S — CID 2297632

IUPAC1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(/C=N/c3ccc(-c4nc5ccccc5s4)cc3)c(O)ccc2c1
InChIInChI=1S/C24H15N3O3S/c28-22-12-7-16-13-18(27(29)30)10-11-19(16)20(22)14-25-17-8-5-15(6-9-17)24-26-21-3-1-2-4-23(21)31-24/h1-14,28H/b25-14+
InChIKeyDDOQPJADAIXFGV-AFUMVMLFSA-N
MW425.47 g/mol
LogP6.48
Rot. Bonds4

About 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol

1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol (PubChem CID 2297632) has the molecular formula C24H15N3O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
PubChem CID2297632
Molecular FormulaC24H15N3O3S
Molecular Weight425.47 g/mol
Exact Mass425.08
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(/C=N/c3ccc(-c4nc5ccccc5s4)cc3)c(O)ccc2c1
InChIInChI=1S/C24H15N3O3S/c28-22-12-7-16-13-18(27(29)30)10-11-19(16)20(22)14-25-17-8-5-15(6-9-17)24-26-21-3-1-2-4-23(21)31-24/h1-14,28H/b25-14+
InChIKeyDDOQPJADAIXFGV-AFUMVMLFSA-N
XLogP6.48
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
1-[(4-morpholin-4-ylphenyl)iminomethyl]-6-nitronaphthalen-2-ol
CID 135814326
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
3-[(2Z)-2-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 136719030
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
6-nitro-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
CID 137127314
2-hydroxy-N-[(Z)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135890916
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol (CID 2297632) is 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol is O=[N+]([O-])c1ccc2c(/C=N/c3ccc(-c4nc5ccccc5s4)cc3)c(O)ccc2c1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol?
The InChIKey is DDOQPJADAIXFGV-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H15N3O3S/c28-22-12-7-16-13-18(27(29)30)10-11-19(16)20(22)14-25-17-8-5-15(6-9-17)24-26-21-3-1-2-4-23(21)31-24/h1-14,28H/b25-14+.
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol?
1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol has a molecular weight of 425.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-6-nitronaphthalen-2-ol is sourced from PubChem (CID 2297632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).